Back to Search
5-[5-Iodo-4-Methoxy-2-(1-Methylethyl)Phenoxy]-2,4-Pyrimidinediamine
CAS: 865305-30-2 | C14H17IN4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
865305-30-2
Molecular Formula:
C14H17IN4O2
Molecular Mass:
400.22 g/mol
Names and Synonyms:
5-[5-Iodo-4-Methoxy-2-(1-Methylethyl)Phenoxy]-2,4-Pyrimidinediamine
2,4-Pyrimidinediamine, 5-[5-iodo-4-methoxy-2-(1-methylethyl)phenoxy]-
5-[5-Iodo-4-methoxy-2-(1-methylethyl)phenoxy]-2,4-pyrimidinediamine
Ro 4
AF 353
Identifiers:
SMILES:
COc1cc(C(C)C)c(Oc2c[nH]c(=N)[nH]c2=N)cc1I
InChI:
InChI=1S/C14H17IN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 400.22 g/mol | CAS Common Chemistry |
| 400.039623784 g/mol | RDKit | |
| Canonical SMILES | IC=1C=C(OC2=CN=C(N=C2N)N)C(=CC1OC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H17IN4O2/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=AATPYXMXFBBKFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-[5-Iodo-4-methoxy-2-(1-methylethyl)phenoxy]-2,4-pyrimidinediamine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.74000000000001 Ų | RDKit |
| LogP | 2.83064 | RDKit |
| Molar Refractivity | 86.72680000000001 | RDKit |
